PubChemLite - 618071-82-2 (C29H27FN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=C(C=C4)C(C)C)/O)F

InChI

InChI=1S/C29H27FN2O5S/c1-6-13-37-28(36)26-17(5)31-29(38-26)32-23(19-11-9-18(10-12-19)15(2)3)22(25(34)27(32)35)24(33)20-8-7-16(4)21(30)14-20/h6-12,14-15,23,33H,1,13H2,2-5H3/b24-22+

InChIKey

OYHGMVVZTXHMBP-ZNTNEXAZSA-N

Compound name

prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	535.16978	228.0
[M+Na]+	557.15172	235.2
[M-H]-	533.15522	237.2
[M+NH4]+	552.19632	234.4
[M+K]+	573.12566	228.6
[M+H-H2O]+	517.15976	219.5
[M+HCOO]-	579.16070	237.5
[M+CH3COO]-	593.17635	246.9
[M+Na-2H]-	555.13717	214.6
[M]+	534.16195	232.2
[M]-	534.16305	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.16978

228.0

[M+Na]+

557.15172

235.2

[M-H]-

533.15522

237.2

[M+NH4]+

552.19632

234.4

[M+K]+

573.12566

228.6

[M+H-H2O]+

517.15976

219.5

[M+HCOO]-

579.16070

237.5

[M+CH3COO]-

593.17635

246.9

[M+Na-2H]-

555.13717

214.6

[M]+

534.16195

232.2

[M]-

534.16305

232.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

618071-82-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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